ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine

C16H31NO — CID 142365545

IUPACethane;3-[(3-ethylphenyl)methoxy]propan-1-amine
SMILESCC.CC.CCc1cccc(COCCCN)c1
InChIInChI=1S/C12H19NO.2C2H6/c1-2-11-5-3-6-12(9-11)10-14-8-4-7-13;2*1-2/h3,5-6,9H,2,4,7-8,10,13H2,1H3;2*1-2H3
InChIKeyGPWSRLIIITWLIJ-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.17
Rot. Bonds6

About ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine

ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine (PubChem CID 142365545) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine.

Molecular Properties

Compound Nameethane;3-[(3-ethylphenyl)methoxy]propan-1-amine
PubChem CID142365545
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Nameethane;3-[(3-ethylphenyl)methoxy]propan-1-amine
SMILESCC.CC.CCc1cccc(COCCCN)c1
InChIInChI=1S/C12H19NO.2C2H6/c1-2-11-5-3-6-12(9-11)10-14-8-4-7-13;2*1-2/h3,5-6,9H,2,4,7-8,10,13H2,1H3;2*1-2H3
InChIKeyGPWSRLIIITWLIJ-UHFFFAOYSA-N
XLogP4.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine?
The IUPAC name of ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine (CID 142365545) is ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine.
What is the SMILES notation for ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine?
The canonical SMILES for ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine is CC.CC.CCc1cccc(COCCCN)c1.
What is the InChIKey of ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine?
The InChIKey is GPWSRLIIITWLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.2C2H6/c1-2-11-5-3-6-12(9-11)10-14-8-4-7-13;2*1-2/h3,5-6,9H,2,4,7-8,10,13H2,1H3;2*1-2H3.
What are the key properties of ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine?
ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine is sourced from PubChem (CID 142365545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).